气候变化领域集成服务门户(CCPortal): Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical; fate of CH2FC•HOH radical and ozone formation potential

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DOI	10.1016/j.atmosenv.2021.118247
	Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical; fate of CH2FC•HOH radical and ozone formation potential
	Lily M.; Hynniewta S.; Muthiah B.; Wang W.; Chandra A.K.; Liu F.
发表日期	2021
ISSN	1352-2310
卷号	249
英文摘要	Quantum chemical calculations on the gas-phase H-abstraction reactions of CH2FCH2OH with OH radical were performed using the CCSD(T)//M06-2X/Aug-cc-pVTZ method. The rate coefficients were evaluated using the VTST−ISPE method incorporating small curvature tunnelling (SCT) correction. The orientation of F and –OH groups plays a major role in the reactivity of the CH2FCH2OH compound. The calculated rate coefficient k(CH2FCH2OH + OH) = 6.73 × 10−13 cm3 molecule−1 s−1 at 298K is in close agreement with the reported experimental result. Atmospheric lifetime and Global Warming Potential at a 100-year time horizon of CH2FCH2OH are reported. Atmospheric loss processes of CH2FC•HOH radical through several competing reaction channels are discussed. Rate coefficient values of the primary oxidation products: CH2FCOOH + OH = 5.63 × 10−14 and CH2FCHO + OH = 2.49 × 10−12 cm3 molecule−1 s−1 were reported for the first time. Regeneration of hydroxyl radical (OH) from the degradation reaction of CH2FC•HOH along with the ozone formation potential in the troposphere are deliberated. © 2021 Elsevier Ltd
语种	英语
来源期刊	Atmospheric Environment
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/168971
作者单位	Key Laboratory of Applied Surface and Colloid Chemistry of Ministry of Education, Key Laboratory For Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi 710119, China; Department of Chemistry, North-Eastern Hill University, Shillong, 793 022, India; Department of Chemistry, National Taiwan University, Taipei, 10617, Taiwan
推荐引用方式 GB/T 7714	Lily M.,Hynniewta S.,Muthiah B.,等. Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical; fate of CH2FC•HOH radical and ozone formation potential[J],2021,249.
APA	Lily M.,Hynniewta S.,Muthiah B.,Wang W.,Chandra A.K.,&Liu F..(2021).Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical; fate of CH2FC•HOH radical and ozone formation potential.Atmospheric Environment,249.
MLA	Lily M.,et al."Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical; fate of CH2FC•HOH radical and ozone formation potential".Atmospheric Environment 249(2021).